Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 30-Aug-2019 | TS2-Cu-3-Bpin | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-311G** GEN | -1242.97006040; Eh | |||
![]() | 30-Aug-2019 | TS2Cu3Cs | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-311G** GEN | -1262.78718961; Eh | |||
![]() | 21-Jun-2019 | /M062X TS2-model | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | LanL2DZ; 6-311G** | -2140.99843259; Eh | |||
![]() | 21-Jun-2019 | /M062X TS3CsB-O | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | LanL2DZ; 6-311G** | -1446.02437164; Eh | |||
![]() | 21-Jun-2019 | /M062X TS4C_B | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | LanL2DZ; 6-311G** | -1446.03402131; Eh | |||
![]() | 21-Jun-2019 | /M062X TS4O_B | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | LanL2DZ; 6-311G** | -1446.05569034; Eh | |||
![]() | 21-Jun-2019 | /M062X TS1 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | LanL2DZ; 6-311G** | -1712.75632121; Eh | |||
![]() | 17-Jul-2019 | TS3_mono | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | LANL2DZ 6-311G** GEN | -1155.32223413; Eh | |||
![]() | 30-Aug-2019 | TSpost | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-311G** GEN | -1697.35422489; Eh | |||
![]() | 30-Aug-2019 | TS3 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-311G** GEN | -1577.46954819; Eh |
Results 31-40 of 57 (Search time: 0.001 seconds).
Discover
Subject